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Molecular Dynamics Simulation of the Aggregation of Extracellular Polymeric Substance
- Source :
- E3S Web of Conferences, Vol 406, p 01009 (2023)
- Publication Year :
- 2023
- Publisher :
- EDP Sciences, 2023.
-
Abstract
- Extracellular polymeric substance (EPS) play an important role in the transport and transformation of pollutants. At present, some scholars have conducted basic experimental characterization of EPS, but the molecular lev-el interactions among the various components of EPS still need to be fully characterized. Here, we use molecular dynamics (MD) simulation to explore the structural properties of EPS systems in atomic detail. The process and mechanism of the aggregation of different EPS components (polysaccharide, lipid, nucleic acid and protein) were revealed by the simulation results. EPS aggregation consist of a hydrophobic core and an amphiphilic exterior. Lipid tail, as a hydrophobic core, promoted the aggregation of EPS. But strong hy-drophilic nucleic acid and protein components inhibited the aggregation of EPS in water and were located outside the aggregation body. The details of the structure of EPS aggregation are revealed here, which provides a micro molecular mechanism for understanding the interaction between EPS.
- Subjects :
- Environmental sciences
GE1-350
Subjects
Details
- Language :
- English, French
- ISSN :
- 22671242 and 30945100
- Volume :
- 406
- Database :
- Directory of Open Access Journals
- Journal :
- E3S Web of Conferences
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.1d886d63702f4d30945100449cdcf9d2
- Document Type :
- article
- Full Text :
- https://doi.org/10.1051/e3sconf/202340601009